N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-fluoropyridine-2-sulfonamide;3-[[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;ethyl 3-aminopropanoate

C44H47Cl2FN8O8S2 — CID 164975049

About N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-fluoropyridine-2-sulfonamide;3-[[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;ethyl 3-aminopropanoate

N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-fluoropyridine-2-sulfonamide;3-[[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;ethyl 3-aminopropanoate (PubChem CID 164975049) has the molecular formula C44H47Cl2FN8O8S2 and a molecular weight of 969.95 g/mol. Its IUPAC name is N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-fluoropyridine-2-sulfonamide;3-[[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;ethyl 3-aminopropanoate.

Molecular Properties

• Compound Name: N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-fluoropyridine-2-sulfonamide;3-[[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;ethyl 3-aminopropanoate
• PubChem CID: 164975049
• Molecular Formula: C44H47Cl2FN8O8S2
• Molecular Weight: 969.95 g/mol
• Exact Mass: 968.23
• IUPAC Name: N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-fluoropyridine-2-sulfonamide;3-[[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;ethyl 3-aminopropanoate
• SMILES: CCOC(=O)CCN.Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(F)n2)ccc1Cl.Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(NCCC(=O)O)n2)ccc1Cl
• InChI: InChI=1S/C21H21ClN4O4S.C18H15ClFN3O2S.C5H11NO2/c1-13-5-3-6-14(2)20(13)21-15(22)9-10-17(25-21)26-31(29,30)18-8-4-7-16(24-18)23-12-11-19(27)28;1-11-5-3-6-12(2)17(11)18-13(19)9-10-15(22-18)23-26(24,25)16-8-4-7-14(20)21-16;1-2-8-5(7)3-4-6/h3-10H,11-12H2,1-2H3,(H,23,24)(H,25,26)(H,27,28);3-10H,1-2H3,(H,22,23);2-4,6H2,1H3
• InChIKey: DQUBZYSWPHNNAC-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 245.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.95
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-fluoropyridine-2-sulfonamide;3-[[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;ethyl 3-aminopropanoate?

The IUPAC name of N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-fluoropyridine-2-sulfonamide;3-[[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;ethyl 3-aminopropanoate (CID 164975049) is N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-fluoropyridine-2-sulfonamide;3-[[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;ethyl 3-aminopropanoate.

What is the SMILES notation for N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-fluoropyridine-2-sulfonamide;3-[[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;ethyl 3-aminopropanoate?

The canonical SMILES for N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-fluoropyridine-2-sulfonamide;3-[[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;ethyl 3-aminopropanoate is CCOC(=O)CCN.Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(F)n2)ccc1Cl.Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(NCCC(=O)O)n2)ccc1Cl.

What is the InChIKey of N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-fluoropyridine-2-sulfonamide;3-[[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;ethyl 3-aminopropanoate?

The InChIKey is DQUBZYSWPHNNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S.C18H15ClFN3O2S.C5H11NO2/c1-13-5-3-6-14(2)20(13)21-15(22)9-10-17(25-21)26-31(29,30)18-8-4-7-16(24-18)23-12-11-19(27)28;1-11-5-3-6-12(2)17(11)18-13(19)9-10-15(22-18)23-26(24,25)16-8-4-7-14(20)21-16;1-2-8-5(7)3-4-6/h3-10H,11-12H2,1-2H3,(H,23,24)(H,25,26)(H,27,28);3-10H,1-2H3,(H,22,23);2-4,6H2,1H3.

What are the key properties of N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-fluoropyridine-2-sulfonamide;3-[[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;ethyl 3-aminopropanoate?

N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-fluoropyridine-2-sulfonamide;3-[[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;ethyl 3-aminopropanoate has a molecular weight of 969.95 g/mol, XLogP of 8.35, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]-6-fluoropyridine-2-sulfonamide;3-[[6-[[5-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;ethyl 3-aminopropanoate is sourced from PubChem (CID 164975049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).